2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide

C22H22ClN3O3 — CID 22520305

IUPAC2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2ccn(Cc3ccc(Cl)cc3)c(=O)c2=O)c(C)c1
InChIInChI=1S/C22H22ClN3O3/c1-14-10-15(2)20(16(3)11-14)24-19(27)13-26-9-8-25(21(28)22(26)29)12-17-4-6-18(23)7-5-17/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyRNBYNDKTSZOTNL-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.28
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 22520305) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID22520305
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2ccn(Cc3ccc(Cl)cc3)c(=O)c2=O)c(C)c1
InChIInChI=1S/C22H22ClN3O3/c1-14-10-15(2)20(16(3)11-14)24-19(27)13-26-9-8-25(21(28)22(26)29)12-17-4-6-18(23)7-5-17/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyRNBYNDKTSZOTNL-UHFFFAOYSA-N
XLogP3.28
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 22520305) is 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)Cn2ccn(Cc3ccc(Cl)cc3)c(=O)c2=O)c(C)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is RNBYNDKTSZOTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14-10-15(2)20(16(3)11-14)24-19(27)13-26-9-8-25(21(28)22(26)29)12-17-4-6-18(23)7-5-17/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 411.89 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-2,3-dioxopyrazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 22520305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).